3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride

C31H39ClN4O4 — CID 22417434

About 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride

3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride (PubChem CID 22417434) has the molecular formula C31H39ClN4O4 and a molecular weight of 567.13 g/mol. Its IUPAC name is 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride
• PubChem CID: 22417434
• Molecular Formula: C31H39ClN4O4
• Molecular Weight: 567.13 g/mol
• Exact Mass: 566.27
• IUPAC Name: 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(NC(=O)CCc3ccc(N=C(N)N)cc3)cc1)O2.Cl
• InChI: InChI=1S/C31H38N4O4.ClH/c1-19-20(2)29-26(21(3)28(19)37)15-16-31(4,39-29)17-18-38-25-12-10-23(11-13-25)34-27(36)14-7-22-5-8-24(9-6-22)35-30(32)33;/h5-6,8-13,37H,7,14-18H2,1-4H3,(H,34,36)(H4,32,33,35);1H
• InChIKey: BAHRPKPQKGQAMG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 132.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.13
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride?

The IUPAC name of 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride (CID 22417434) is 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride.

What is the SMILES notation for 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride?

The canonical SMILES for 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(NC(=O)CCc3ccc(N=C(N)N)cc3)cc1)O2.Cl.

What is the InChIKey of 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride?

The InChIKey is BAHRPKPQKGQAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4.ClH/c1-19-20(2)29-26(21(3)28(19)37)15-16-31(4,39-29)17-18-38-25-12-10-23(11-13-25)34-27(36)14-7-22-5-8-24(9-6-22)35-30(32)33;/h5-6,8-13,37H,7,14-18H2,1-4H3,(H,34,36)(H4,32,33,35);1H.

What are the key properties of 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride?

3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride has a molecular weight of 567.13 g/mol, XLogP of 5.77, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(diaminomethylideneamino)phenyl]-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]propanamide;hydrochloride is sourced from PubChem (CID 22417434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).